5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H16Cl2N2O3S — CID 4002961

About 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4002961) has the molecular formula C23H16Cl2N2O3S and a molecular weight of 471.37 g/mol. Its IUPAC name is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 4002961
• Molecular Formula: C23H16Cl2N2O3S
• Molecular Weight: 471.37 g/mol
• Exact Mass: 470.03
• IUPAC Name: 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)C(=O)NC2=S)c(C)c1
• InChI: InChI=1S/C23H16Cl2N2O3S/c1-12-6-8-18(13(2)10-12)27-22(29)16(21(28)26-23(27)31)11-14-7-9-19(30-14)15-4-3-5-17(24)20(15)25/h3-11H,1-2H3,(H,26,28,31)
• InChIKey: NVUKORQUPZTYNX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.37
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4002961) is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)C(=O)NC2=S)c(C)c1.

What is the InChIKey of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is NVUKORQUPZTYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3S/c1-12-6-8-18(13(2)10-12)27-22(29)16(21(28)26-23(27)31)11-14-7-9-19(30-14)15-4-3-5-17(24)20(15)25/h3-11H,1-2H3,(H,26,28,31).

What are the key properties of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 471.37 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4002961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).